Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/6-31G*
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1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.390 | 0.136 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FOO+ | Fluorine dioxide cation | 1.154 |
Highest value | O2-- | dioxygen dianion | 1.626 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.626 | 1 | 2 |
O2 | Oxygen diatomic | 1.226 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.333 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.461 | 1 | 2 |
H2OO | water oxide | 1.553 | 1 | 2 |
LiO2 | Lithium dioxide | 1.367 | 2 | 3 |
NaO2 | Sodium superoxide | 1.369 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.154 | 1 | 2 |
BrOO | Bromine dioxide | 1.224 | 2 | 3 |
CH2O2 | Dioxirane | 1.521 | 4 | 5 |
HOONO2 | peroxy nitric acid | 1.412 | 2 | 3 |
C3H8O2 | Hydroperoxide, 1-methylethyl | 1.438 | 1 | 3 |